2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide

C29H38N4O6S — CID 54653978

About 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 54653978) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 54653978
• Molecular Formula: C29H38N4O6S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21
• InChI: InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24+,26+/m0/s1
• InChIKey: CJRLOTNMWBMMLN-BBVWWWHTSA-N
• XLogP: 2.54
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 54653978) is 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21.

What is the InChIKey of 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is CJRLOTNMWBMMLN-BBVWWWHTSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24+,26+/m0/s1.

What are the key properties of 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?

2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 570.71 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 54653978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).